1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 852307
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(c(ncc1)C)CC1CN(CC2=Cc3c(OC2)c(OC)ccc3)CCC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C21H27N3O2/c1-16-22-8-10-24(16)14-17-5-4-9-23(12-17)13-18-11-19-6-3-7-20(25-2)21(19)26-15-18/h3,6-8,10-11,17H,4-5,9,12-15H2,1-2H3
• InChIKey: XVECNADRFFHQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4224361
• LogD (pH = 7.4): 0.90157676
• Log P: 2.2306936
• 摩尔折射率: 104.1735 cm^3
• 极化性: 39.934143 Å^3

Provided by Chembridge

• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.32